data_6WX # _chem_comp.id 6WX _chem_comp.name "1-[[4-fluoranyl-3-(3-oxidanylidene-4-propyl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H23 F N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-12 _chem_comp.pdbx_modified_date 2016-12-16 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 438.452 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6WX _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5KPN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 6WX OAE O1 O 0 1 N N N 12.195 -4.945 -5.682 1.073 0.934 -2.316 OAE 6WX 1 6WX CBA C1 C 0 1 N N N 11.170 -4.306 -5.977 1.946 1.160 -1.500 CBA 6WX 2 6WX NAT N1 N 0 1 N N N 10.860 -3.202 -5.188 2.102 2.417 -1.056 NAT 6WX 3 6WX CAZ C2 C 0 1 N N N 9.717 -2.451 -5.402 3.055 2.727 -0.151 CAZ 6WX 4 6WX OAD O2 O 0 1 N N N 9.504 -1.484 -4.641 3.189 3.869 0.246 OAD 6WX 5 6WX CBB C3 C 0 1 Y N N 8.885 -2.811 -6.460 3.927 1.647 0.344 CBB 6WX 6 6WX CAK C4 C 0 1 Y N N 7.736 -2.055 -6.724 4.932 1.887 1.277 CAK 6WX 7 6WX CAG C5 C 0 1 Y N N 6.894 -2.397 -7.780 5.722 0.841 1.708 CAG 6WX 8 6WX CAH C6 C 0 1 Y N N 7.218 -3.507 -8.569 5.520 -0.440 1.218 CAH 6WX 9 6WX CAL C7 C 0 1 Y N N 8.363 -4.272 -8.336 4.527 -0.690 0.292 CAL 6WX 10 6WX CBC C8 C 0 1 Y N N 9.227 -3.930 -7.268 3.723 0.347 -0.152 CBC 6WX 11 6WX NBF N2 N 0 1 N N N 10.361 -4.655 -7.011 2.711 0.138 -1.078 NBF 6WX 12 6WX CAS C9 C 0 1 N N N 10.769 -5.832 -7.796 2.477 -1.209 -1.605 CAS 6WX 13 6WX CAW C10 C 0 1 Y N N 11.523 -5.483 -8.981 1.483 -1.926 -0.729 CAW 6WX 14 6WX CAM C11 C 0 1 Y N N 12.506 -4.468 -9.025 0.135 -1.835 -1.002 CAM 6WX 15 6WX CAI C12 C 0 1 Y N N 11.325 -6.222 -10.149 1.927 -2.680 0.345 CAI 6WX 16 6WX CAJ C13 C 0 1 Y N N 12.079 -5.941 -11.290 1.023 -3.341 1.154 CAJ 6WX 17 6WX CAX C14 C 0 1 Y N N 13.039 -4.930 -11.323 -0.333 -3.255 0.896 CAX 6WX 18 6WX FAF F1 F 0 1 N N N 13.724 -4.681 -12.460 -1.216 -3.901 1.688 FAF 6WX 19 6WX CAY C15 C 0 1 Y N N 13.257 -4.176 -10.180 -0.786 -2.500 -0.190 CAY 6WX 20 6WX CAV C16 C 0 1 N N N 14.197 -3.137 -10.121 -2.232 -2.402 -0.474 CAV 6WX 21 6WX OAC O3 O 0 1 N N N 13.772 -2.007 -9.842 -2.908 -3.410 -0.545 OAC 6WX 22 6WX N N3 N 0 1 N N N 15.528 -3.356 -10.275 -2.803 -1.194 -0.653 N 6WX 23 6WX CAQ C17 C 0 1 N N N 16.163 -4.664 -10.633 -4.257 -1.054 -0.841 CAQ 6WX 24 6WX CAP C18 C 0 1 N N N 17.140 -4.991 -9.589 -4.808 -0.206 0.307 CAP 6WX 25 6WX CA C19 C 0 1 N N N 16.443 -2.220 -10.108 -2.001 0.038 -0.662 CA 6WX 26 6WX C C20 C 0 1 N N N 17.768 -2.637 -9.795 -2.721 1.094 0.131 C 6WX 27 6WX O O4 O 0 1 N N N 18.621 -1.757 -9.701 -2.117 2.101 0.436 O 6WX 28 6WX NBD N4 N 0 1 N N N 18.155 -3.931 -9.623 -3.986 0.978 0.515 NBD 6WX 29 6WX CAO C21 C 0 1 N N N 19.530 -4.332 -9.204 -4.598 2.120 1.198 CAO 6WX 30 6WX CAN C22 C 0 1 N N N 20.523 -4.047 -10.298 -5.245 3.046 0.166 CAN 6WX 31 6WX CAA C23 C 0 1 N N N 20.048 -4.746 -11.570 -5.885 4.238 0.880 CAA 6WX 32 6WX H1 H1 H 0 1 N N N 11.480 -2.944 -4.447 1.519 3.115 -1.392 H1 6WX 33 6WX H2 H2 H 0 1 N N N 7.501 -1.202 -6.105 5.093 2.884 1.660 H2 6WX 34 6WX H3 H3 H 0 1 N N N 6.007 -1.816 -7.986 6.503 1.022 2.432 H3 6WX 35 6WX H4 H4 H 0 1 N N N 6.563 -3.780 -9.383 6.146 -1.249 1.563 H4 6WX 36 6WX H5 H5 H 0 1 N N N 8.588 -5.119 -8.967 4.377 -1.691 -0.085 H5 6WX 37 6WX H6 H6 H 0 1 N N N 9.866 -6.380 -8.103 2.084 -1.139 -2.619 H6 6WX 38 6WX H7 H7 H 0 1 N N N 11.392 -6.479 -7.161 3.417 -1.762 -1.617 H7 6WX 39 6WX H8 H8 H 0 1 N N N 12.690 -3.890 -8.132 -0.208 -1.250 -1.843 H8 6WX 40 6WX H9 H9 H 0 1 N N N 10.588 -7.011 -10.170 2.985 -2.751 0.550 H9 6WX 41 6WX H10 H10 H 0 1 N N N 11.913 -6.529 -12.181 1.377 -3.927 1.990 H10 6WX 42 6WX H11 H11 H 0 1 N N N 15.395 -5.450 -10.686 -4.459 -0.562 -1.792 H11 6WX 43 6WX H12 H12 H 0 1 N N N 16.669 -4.580 -11.606 -4.726 -2.038 -0.830 H12 6WX 44 6WX H13 H13 H 0 1 N N N 16.650 -5.017 -8.604 -5.827 0.101 0.069 H13 6WX 45 6WX H14 H14 H 0 1 N N N 17.603 -5.968 -9.794 -4.817 -0.801 1.220 H14 6WX 46 6WX H15 H15 H 0 1 N N N 16.465 -1.643 -11.044 -1.028 -0.157 -0.211 H15 6WX 47 6WX H16 H16 H 0 1 N N N 16.071 -1.582 -9.293 -1.867 0.379 -1.688 H16 6WX 48 6WX H17 H17 H 0 1 N N N 19.539 -5.409 -8.979 -5.359 1.763 1.893 H17 6WX 49 6WX H18 H18 H 0 1 N N N 19.812 -3.767 -8.304 -3.833 2.668 1.748 H18 6WX 50 6WX H19 H19 H 0 1 N N N 21.513 -4.430 -10.011 -4.485 3.403 -0.529 H19 6WX 51 6WX H20 H20 H 0 1 N N N 20.585 -2.962 -10.471 -6.011 2.498 -0.384 H20 6WX 52 6WX H21 H21 H 0 1 N N N 20.761 -4.550 -12.385 -6.346 4.898 0.144 H21 6WX 53 6WX H22 H22 H 0 1 N N N 19.984 -5.829 -11.391 -6.645 3.881 1.574 H22 6WX 54 6WX H23 H23 H 0 1 N N N 19.056 -4.362 -11.851 -5.119 4.786 1.429 H23 6WX 55 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 6WX FAF CAX SING N N 1 6WX CAA CAN SING N N 2 6WX CAX CAJ SING Y N 3 6WX CAX CAY DOUB Y N 4 6WX CAJ CAI DOUB Y N 5 6WX CAQ N SING N N 6 6WX CAQ CAP SING N N 7 6WX CAN CAO SING N N 8 6WX N CAV SING N N 9 6WX N CA SING N N 10 6WX CAY CAV SING N N 11 6WX CAY CAM SING Y N 12 6WX CAI CAW SING Y N 13 6WX CAV OAC DOUB N N 14 6WX CA C SING N N 15 6WX C O DOUB N N 16 6WX C NBD SING N N 17 6WX NBD CAP SING N N 18 6WX NBD CAO SING N N 19 6WX CAM CAW DOUB Y N 20 6WX CAW CAS SING N N 21 6WX CAH CAL SING Y N 22 6WX CAH CAG DOUB Y N 23 6WX CAL CBC DOUB Y N 24 6WX CAS NBF SING N N 25 6WX CAG CAK SING Y N 26 6WX CBC NBF SING N N 27 6WX CBC CBB SING Y N 28 6WX NBF CBA SING N N 29 6WX CAK CBB DOUB Y N 30 6WX CBB CAZ SING N N 31 6WX CBA OAE DOUB N N 32 6WX CBA NAT SING N N 33 6WX CAZ NAT SING N N 34 6WX CAZ OAD DOUB N N 35 6WX NAT H1 SING N N 36 6WX CAK H2 SING N N 37 6WX CAG H3 SING N N 38 6WX CAH H4 SING N N 39 6WX CAL H5 SING N N 40 6WX CAS H6 SING N N 41 6WX CAS H7 SING N N 42 6WX CAM H8 SING N N 43 6WX CAI H9 SING N N 44 6WX CAJ H10 SING N N 45 6WX CAQ H11 SING N N 46 6WX CAQ H12 SING N N 47 6WX CAP H13 SING N N 48 6WX CAP H14 SING N N 49 6WX CA H15 SING N N 50 6WX CA H16 SING N N 51 6WX CAO H17 SING N N 52 6WX CAO H18 SING N N 53 6WX CAN H19 SING N N 54 6WX CAN H20 SING N N 55 6WX CAA H21 SING N N 56 6WX CAA H22 SING N N 57 6WX CAA H23 SING N N 58 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 6WX InChI InChI 1.03 "InChI=1S/C23H23FN4O4/c1-2-9-26-10-11-27(14-20(26)29)22(31)17-12-15(7-8-18(17)24)13-28-19-6-4-3-5-16(19)21(30)25-23(28)32/h3-8,12H,2,9-11,13-14H2,1H3,(H,25,30,32)" 6WX InChIKey InChI 1.03 JJDFDZDTXGPNIC-UHFFFAOYSA-N 6WX SMILES_CANONICAL CACTVS 3.385 "CCCN1CCN(CC1=O)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F" 6WX SMILES CACTVS 3.385 "CCCN1CCN(CC1=O)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F" 6WX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCCN1CCN(CC1=O)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O" 6WX SMILES "OpenEye OEToolkits" 2.0.5 "CCCN1CCN(CC1=O)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 6WX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "1-[[4-fluoranyl-3-(3-oxidanylidene-4-propyl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6WX "Create component" 2016-07-12 PDBJ 6WX "Initial release" 2016-12-21 RCSB #